Multiscale modelling of liquids with molecular specificity

The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the full molecular nature of the system where it is of interest and coarse-graining it elsewhere. This is made possible by coupling molecular dynamics with a mesoscopic description of realistic liquids based on Landau's fluctuating hydrodynamics. We show that our scheme correctly couples hydrodynamics and that fluctuations, at both the molecular and continuum levels, are thermodynamically consistent. Hybrid simulations of sound waves in bulk water and reflected by a lipid monolayer are presented as illustrations of the scheme

Determination of the chemical potential using energy-biased sampling

An energy-biased method to evaluate ensemble averages requiring test-particle insertion is presented. The method is based on biasing the sampling within the subdomains of the test-particle configurational space with energies smaller than a given value freely assigned. These energy-wells are located via unbiased random insertion over the whole configurational space and are sampled using the so called Hit&Run algorithm, which uniformly samples compact regions of any shape immersed in a space of arbitrary dimensions. Because the bias is defined in terms of the energy landscape it can be exactly corrected to obtain the unbiased distribution. The test-particle energy distribution is then combined with the Bennett relation for the evaluation of the chemical potential. We apply this protocol to a system with relatively small probability of low-energy test-particle insertion, liquid argon at high density and low temperature, and show that the energy-biased Bennett method is around five times more efficient than the standard Bennett method. A similar performance gain is observed in the reconstruction of the energy distribution.Comment: 10 pages, 4 figure

Fluctuating hydrodynamic modelling of fluids at the nanoscale

A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the hydrodynamics of nanoscale molecular assemblies are lacking, at least in part because of the stochastic character of the underlying fluctuating hydrodynamic equations. Here we derive a finite volume discretization of the compressible isothermal fluctuating hydrodynamic equations over a regular grid in the Eulerian reference system. We apply it to fluids such as argon at arbitrary densities and water under ambient conditions. To that end, molecular dynamics simulations are used to derive the required fluid properties. The equilibrium state of the model is shown to be thermodynamically consistent and correctly reproduces linear hydrodynamics including relaxation of sound and shear modes. We also consider non-equilibrium states involving diffusion and convection in cavities with no-slip boundary conditions

Efficient numerical integrators for stochastic models

The efficient simulation of models defined in terms of stochastic differential equations (SDEs) depends critically on an efficient integration scheme. In this article, we investigate under which conditions the integration schemes for general SDEs can be derived using the Trotter expansion. It follows that, in the stochastic case, some care is required in splitting the stochastic generator. We test the Trotter integrators on an energy-conserving Brownian model and derive a new numerical scheme for dissipative particle dynamics. We find that the stochastic Trotter scheme provides a mathematically correct and easy-to-use method which should find wide applicability.Comment: v

Antisense oligodeoxynucleotides for the treatment of chronic myelogenous leukemia: are they still a promise?

Editorial, no abstract availabl

Electroweak monopoles with a non-linearly realized weak hypercharge

We present a finite-energy electroweak-monopole solution obtained by considering non-linear extensions of the hypercharge sector of the Electroweak Theory, based on logarithmic and exponential versions of electrodynamics. We find constraints for a class of non-linear extensions and also work out an estimate for the monopole mass in this scenario. We finally derive a lower bound for the energy of the monopole and discuss the simpler case of a Dirac magnetic charge.Comment: 8 pages, constructive comments are welcom

Refined Gribov-Zwanziger theory coupled to scalar fields in the Landau gauge

The Refined Gribov-Zwanziger (RGZ) action in the Landau gauge accounts for the existence of infinitesimal Gribov copies as well as the dynamical formation of condensates in the infrared of Euclidean Yang-Mills theories. We couple scalar fields to the RGZ action and compute the one-loop scalar propagator in the adjoint representation of the gauge group. We compare our findings with existing lattice data. The fate of BRST symmetry in this model is discussed, and we provide a comparison to a previous proposal for a non-minimal coupling between matter and the RGZ action. We find good agreement with the lattice data of the scalar propagator for the values of the mass parameters that fit the RGZ gluon propagator to the lattice. This suggests that the non-perturbative information carried by the gluon propagator in the RGZ framework provides a suitable mechanism to reproduce the behavior of correlation functions of colored matter fields in the infrared.Comment: 18 pages + refs.; 6 figures; Matches the journal versio